Found 161 results

Search term: MF = 'C_{23}H_{22}N_{4}O_{8}'
ChemSpider 2D Image | 2-[4-(1,3-Benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide | C23H22N4O8

2-[4-(1,3-Benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide

  • Molecular FormulaC23H22N4O8
  • Average mass482.443 Da
  • Monoisotopic mass482.143768 Da
  • ChemSpider ID11040531

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Imidazolidineacetamide, 4-(1,3-benzodioxol-5-ylmethyl)-N-[[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]carbonyl]-4-methyl-2,5-dioxo- [ACD/Index Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylméthyl)-4-méthyl-2,5-dioxo-1-imidazolidinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acétamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.01
ACD/KOC (pH 5.5): 338.16
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 17.89
ACD/KOC (pH 7.4): 251.96
Polar Surface Area: 145 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 326.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  805.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-020  (Modified Grain method)
    Subcooled liquid VP: 2.29E-016 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  137.4
       log Kow used: -0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -24.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0433
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7080  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0616  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1655
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7646
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.05E-014 Pa (2.29E-016 mm Hg)
  Log Koa (Koawin est  ): 24.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E+007 
       Octanol/air (Koa) model:  2.85E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2485 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.22
      Log Koc:  1.087 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.326E+023  hours   (9.692E+021 days)
    Half-Life from Model Lake : 2.538E+024  hours   (1.057E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.17e-010       9.78         1000       
   Water     53.7            4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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